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The Chemical Educator

ISSN: 1430-4171 (electronic version)

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Abstract Volume 11 Issue 2 (2006) pp 77-83

Molecular Orbital Properties as an Aid to Teaching Undergraduate Organic Chemistry

Stephen A. Glover

School of Biological, Biomedical and Molecular Sciences, University of New England, Armidale N.S.W.2351, Australia,
Received August 20, 2006. Accepted November 18, 2006.

Published online: 16 March 2006

Abstract. Modern computational programs for determining molecular orbital properties of molecules can be executed very rapidly on laptop or desktop computers. They provide elegant graphical outputs that depict a range of molecular properties. Modern undergraduate texts in organic chemistry now routinely use computed density surfaces as a means of conveying molecular properties and, to a degree, molecular reactivities. Computational packages should also be used for more in-depth scrutiny of molecular orbital characteristics that can, many times, more accurately predict both structural properties and reactivities. The high-speed processors of modern computers make even sophisticated molecular orbital calculations comparatively easy to accomplish in times that are trivial on the scale of the one-hour lecture. Modern educators should be in a position to carry out computations in class situations as an aid to teaching both molecular properties and reactivity principles. Such exposure to meaningful computational outcomes serves to demystify computational methodologies, as well as to entrench computational chemistry as a powerful adjunct to conventional instruction in undergraduate organic chemistry.

Key Words: Computers in Chemistry; organic chemistry; quantum

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Issue date: April 1, 2006

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